| bin | ||
| include | ||
| input | ||
| int | ||
| lib | ||
| mol | ||
| scripts | ||
| src | ||
| utils | ||
| .gitignore | ||
| GoHu | ||
| INSTALL.txt | ||
| LICENSE | ||
| Makefile | ||
| PyDuck.py | ||
| README.md | ||
QuAcK: a software for emerging quantum electronic structure methods
Contributors: - Pierre-Francois Loos - Enzo Monino - Antoine Marie - Anthony Scemama
What is it?
Installation guide
The QuAcK software can be downloaded on GitHub as a Git repository
git clone https://github.com/pfloos/QuAcK.gitThen, one must define the variable QUACK_ROOT. For
example,
export QUACK_ROOT=$HOME/Work/QuAcKYou must also install PySCF (for
example using pip)
pip install pyscfPySCF is used for the computation of one- and two-electron integrals (mainly).
Quick start
``` QuAcK 💩 % cd $QUACK_ROOT QuAcK 💩 % python3 PyDuck.py -h usage: PyDuck.py [-h] -b BASIS [–bohr] [-c CHARGE] [–cartesian] [-fc FROZEN_CORE] [-m MULTIPLICITY] [–working_dir WORKING_DIR] -x XYZ
This script is the main script of QuAcK, it is used to run the calculation. If $QUACK_ROOT is not set, $QUACK_ROOT is replaces by the current directory.
options: -h, –help show this help message and exit -b BASIS, –basis BASIS Name of the file containing the basis set in the $QUACK_ROOT/basis/ directory –bohr By default QuAcK assumes that the xyz files are in Angstrom. Add this argument if your xyz file is in Bohr. -c CHARGE, –charge CHARGE Total charge of the molecule. Specify negative charges with “m” instead of the minus sign, for example m1 instead of -1. Default is 0 –cartesian Add this option if you want to use cartesian basis functions. -fc FROZEN_CORE, –frozen_core FROZEN_CORE Freeze core MOs. Default is false -m MULTIPLICITY, –multiplicity MULTIPLICITY Number of unpaired electrons 2S. Default is 0 therefore singlet –working_dir WORKING_DIR Set a working directory to run the calculation. -x XYZ, –xyz XYZ Name of the file containing the nuclear coordinates in xyz format in the $QUACK_ROOT/mol/ directory without the .xyz extension ’’’